1-dehydro-anthracene 3 (C14H9)

General Molecule Info

Charge: 0

Inchi:1S/C14H9/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-9H

Electronic States

Energy
(eV)

-538.14532

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.07391
b
(cm-1)

0.01497
c
(cm-1)

0.01245

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.25365

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3192.00700

IR Intesity
(km/mol)

0.96100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.15100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00009

2

0.00000

0.00000

-0.03809

3

0.00125

0.00000

0.00006

4

0.00039

0.00000

-0.00018

5

-0.00039

0.00000

-0.00018

6

-0.00125

0.00000

0.00006

7

0.00098

0.00000

0.02854

8

0.00054

0.00000

-0.03916

9

-0.00054

0.00000

-0.03916

10

-0.00098

0.00000

0.02854

11

-0.00341

0.00000

0.00030

12

0.01366

0.00000

0.00827

13

-0.01366

0.00000

0.00827

14

0.00341

0.00000

0.00030

15

0.00000

0.00000

0.44793

16

0.00063

0.00000

-0.32039

17

-0.00082

0.00000

0.45935

18

0.00082

0.00000

0.45935

19

-0.00063

0.00000

-0.32039

20

0.02045

0.00000

-0.01000

21

-0.17789

0.00000

-0.10088

22

0.17789

0.00000

-0.10088

23

-0.02045

0.00000

-0.01000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons